#include <LK_DomeInfo.hh>

Inheritance diagram for core::scoring::lkball::LKD_ResidueInfo:

Public Member Functions
	~LKD_ResidueInfo () override

	LKD_ResidueInfo (conformation::Residue const &rsd, LK_DomeEnergy const *lk_dome)

	LKD_ResidueInfo (LKD_ResidueInfo const &src)

LKD_ResidueInfo &	operator= (LKD_ResidueInfo const &src)

	LKD_ResidueInfo ()

basic::datacache::CacheableDataOP	clone () const override

utility::vector1< WaterOcclusions > &	water_occlusions ()

utility::vector1< WaterOcclusions > const &	water_occlusions () const

utility::vector1< Real > const &	water_sol_values () const

void	clear_occlusions ()

Public Member Functions inherited from core::scoring::lkball::LKB_ResidueInfo
	~LKB_ResidueInfo () override

	LKB_ResidueInfo (conformation::Residue const &rsd, bool compute_derivs=false)

	LKB_ResidueInfo (LKB_ResidueInfo const &src)

LKB_ResidueInfo &	operator= (LKB_ResidueInfo const &src)

	LKB_ResidueInfo ()

void	initialize (chemical::ResidueType const &rsd)

basic::datacache::CacheableDataOP	clone () const override

void	build_waters (conformation::Residue const &rsd, bool compute_derivs=false)

WaterBuilders const &	get_water_builder (conformation::Residue const &rsd, Size heavyatom) const

utility::vector1< Size > const &	n_attached_waters () const

Size	n_attached_waters (Size atom_index) const

utility::vector1< Size > const &	water_offset_for_atom () const

Size	water_offset_for_atom (Size atom_index) const

WaterCoords const &	waters () const

utility::vector1< WaterDerivMatrix > const &	atom1_derivs () const

utility::vector1< WaterDerivMatrix > const &	atom2_derivs () const

utility::vector1< WaterDerivMatrix > const &	atom3_derivs () const

bool	has_waters () const

utility::vector1< AtomWeights > const &	atom_weights () const

bool	matches_residue_type (chemical::ResidueType const &rsd_type) const

chemical::ResidueType const &	residue_type () const

Private Attributes
utility::vector1< WaterOcclusions >	water_occlusions_

utility::vector1< Real >	water_sol_values_

Constructor & Destructor Documentation

◆ ~LKD_ResidueInfo()

core::scoring::lkball::LKD_ResidueInfo::~LKD_ResidueInfo ( )

overridedefault

Auto-generated virtual destructor

◆ LKD_ResidueInfo() [1/3]

core::scoring::lkball::LKD_ResidueInfo::LKD_ResidueInfo	(	conformation::Residue const &	rsd,
		LK_DomeEnergy const *	lk_dome
	)

References core::conformation::Residue::atom_type(), core::scoring::lkball::LKB_ResidueInfo::has_waters(), core::scoring::lk_dome, core::scoring::lkball::LKB_ResidueInfo::n_attached_waters(), core::conformation::Residue::nheavyatoms(), and water_sol_values_.

◆ LKD_ResidueInfo() [2/3]

core::scoring::lkball::LKD_ResidueInfo::LKD_ResidueInfo ( LKD_ResidueInfo const & src )

◆ LKD_ResidueInfo() [3/3]

core::scoring::lkball::LKD_ResidueInfo::LKD_ResidueInfo ( )

default

Member Function Documentation

◆ clear_occlusions()

void core::scoring::lkball::LKD_ResidueInfo::clear_occlusions ( )

References core::scoring::lkball::LKB_ResidueInfo::n_attached_waters(), and water_occlusions_.

◆ clone()

basic::datacache::CacheableDataOP core::scoring::lkball::LKD_ResidueInfo::clone ( ) const

override

◆ operator=()

LKD_ResidueInfo & core::scoring::lkball::LKD_ResidueInfo::operator= ( LKD_ResidueInfo const & src )

References core::scoring::lkball::LKB_ResidueInfo::operator=(), water_occlusions_, and water_sol_values_.

◆ water_occlusions() [1/2]

utility::vector1< WaterOcclusions > & core::scoring::lkball::LKD_ResidueInfo::water_occlusions ( )

References water_occlusions_.

Referenced by core::scoring::lkball::evaluate_lk_dome_energy_for_atom_ranges(), core::scoring::lkball::LK_DomeEnergy::fill_occlusions_1way(), and core::scoring::lkball::LK_DomeEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().

◆ water_occlusions() [2/2]

utility::vector1< WaterOcclusions > const & core::scoring::lkball::LKD_ResidueInfo::water_occlusions ( ) const

References water_occlusions_.

◆ water_sol_values()

utility::vector1< Real > const & core::scoring::lkball::LKD_ResidueInfo::water_sol_values ( ) const

References water_sol_values_.

Referenced by core::scoring::lkball::evaluate_lk_dome_energy_for_atom_ranges(), core::pack::guidance_scoreterms::lk_dome::LK_DomeHelper::prepare_lkd_infos_and_assign_waters(), and core::scoring::lkball::LK_DomeEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().

Member Data Documentation

◆ water_occlusions_

utility::vector1< WaterOcclusions > core::scoring::lkball::LKD_ResidueInfo::water_occlusions_

private

Referenced by clear_occlusions(), operator=(), and water_occlusions().

◆ water_sol_values_

utility::vector1< Real > core::scoring::lkball::LKD_ResidueInfo::water_sol_values_